3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene-5-thiol

• ChemBase ID: 231390
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c12c(c(nc(n1)S)N)c1c(s2)CCCCC1
• Canonical SMILES: Sc1nc(N)c2c(n1)sc1c2CCCCC1
• InChI: InChI=1S/C11H13N3S2/c12-9-8-6-4-2-1-3-5-7(6)16-10(8)14-11(15)13-9/h1-5H2,(H3,12,13,14,15)
• InChIKey: JHPRORLRWKGJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraene-5-thiol
• IUPAC Traditional name: 3-amino-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraene-5-thiol
• Synonyms: 4-Amino-6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benzo[a]azulene-2-thiol

Database IDs

• MDL Number: MFCD02631031
• PubChem SID: 164287300
• PubChem CID: 3724764

CALCULATED PROPERTIES

• Acid pKa: 9.68987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8590167
• LogD (pH = 7.4): 3.8578584
• Log P: 3.8600094
• Molar Refractivity: 71.006 cm^3
• Polarizability: 26.580227 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.033

Product Information

• Purity: 95%